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-rw-r--r--var/spack/repos/builtin/packages/libcint/package.py8
1 files changed, 7 insertions, 1 deletions
diff --git a/var/spack/repos/builtin/packages/libcint/package.py b/var/spack/repos/builtin/packages/libcint/package.py
index e01023d9bc..f5f7f8dd42 100644
--- a/var/spack/repos/builtin/packages/libcint/package.py
+++ b/var/spack/repos/builtin/packages/libcint/package.py
@@ -34,6 +34,11 @@ class Libcint(CMakePackage):
variant(
"coulomb_erf", default=True, description="Enable attenuated coulomb operator integrals."
)
+ variant(
+ "pypzpx",
+ default=False,
+ description="Enforce PYPZPX ordering of p-orbitals " "instead of PXPYPZ.",
+ )
variant("test", default=False, description="Build test programs")
variant("shared", default=True, description="Build the shared library")
@@ -54,7 +59,8 @@ class Libcint(CMakePackage):
def cmake_args(self):
spec = self.spec
args = [
- "-DWITH_COULOMB_ERF=" + str("+coulomb_erf" in spec),
+ "-DWITH_RANGE_COULOMB=" + str("+coulomb_erf" in spec),
+ "-DPYPZPX=" + str("+pypzpx" in spec),
"-DWITH_F12=" + str("+f12" in spec),
"-DBUILD_SHARED_LIBS=" + str("+shared" in spec),
"-DENABLE_TEST=" + str("+test" in spec),